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PUBCHEM-ZINC06032496

MMsINC code: MMs03505231

Type: Ionized
Formula: C₃H₄IO₂-

SMILES:

IC(C(=O)[O-])C

InChI:

InChI=1/C3H5IO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1073 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 198.967 g/mol	logS: -1.98231	SlogP: -0.0203	Reactive groups: 0

Topological Properties
Globularity: 0.302914	Sterimol/B1: 2.74059	Sterimol/B2: 2.90721	Sterimol/B3: 3.41794
Sterimol/B4: 4.81016	Sterimol/L: 7.74047

Surface and Volume Properties
Accessible surface: 263.343	Positive charged surface: 87.5179	Negative charged surface: 175.825	Volume: 103.375
Hydrophobic surface: 164.49	Hydrophilic surface: 98.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03505230
PUBCHEM-ZINC06032496